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Ec/output/CRCC/pyridine.out

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Added GAMESS files
2021-07-26 17:07:27 +02:00
----- GAMESS execution script 'rungms' -----
This job is running on host compute-1-7.local
under operating system Linux at Mon Jul 26 16:05:06 CEST 2021
SLURM has assigned the following compute nodes to this run:
compute-1-7
Available scratch disk space (Kbyte units) at beginning of the job is
Filesystem 1K-blocks Used Available Use% Mounted on
/dev/sda5 550373256 73756 522319008 1% /state/partition1
GAMESS temporary binary files will be written to /state/partition1/1174826
GAMESS supplementary output files will be written to /state/partition1/1174826
Copying input file pyridine.inp to your run's scratch directory...
reading your own /home/scemama/.gmsrc
Distributed Data Interface kickoff program.
Initiating 1 compute processes on 1 nodes to run the following command:
/share/apps/common/gamess/gms14/gamess.00.x pyridine
******************************************************
* GAMESS VERSION = 5 DEC 2014 (R1) *
* FROM IOWA STATE UNIVERSITY *
* M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, *
* K.A.NGUYEN, S.J.SU, T.L.WINDUS, *
* TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY *
* J.COMPUT.CHEM. 14, 1347-1363(1993) *
**************** 64 BIT INTEL VERSION ****************
SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
CONTRIBUTIONS TO THE CODE:
IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA,
ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ,
BRETT BODE, KURT BRORSEN, CALEB CARLIN, GALINA CHABAN, WEI CHEN,
CHEOL HO CHOI, PAUL DAY, ALBERT DEFUSCO, NUWAN DESILVA, TIM DUDLEY,
DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN,
DAN KEMP, GRANT MERRILL, NORIYUKI MINEZAWA, JONATHAN MULLIN,
TAKESHI NAGATA, SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON,
MIKE PAK, SPENCER PRUITT, LUKE ROSKOP, JIM SHOEMAKER, LYUDMILA SLIPCHENKO,
TONY SMITH, SAROM SOK, JIE SONG, TETSUYA TAKETSUGU, SIMON WEBB,
PENG XU, SOOHAENG YOO, FEDERICO ZAHARIEV
ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
IOWA STATE UNIVERSITY:
JOE IVANIC, AARON WEST, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG
UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA,
TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
UNIVERSITY OF AARHUS: FRANK JENSEN
UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI
UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
MIE UNIVERSITY: HIROAKI UMEDA
NAT. INST. OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY: KAZUO KITAURA
MICHIGAN STATE UNIVERSITY:
KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ,
WEI LI, PIOTR PIECUCH
UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
OLIVIER QUINET, BENOIT CHAMPAGNE
UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
INSTITUTE FOR MOLECULAR SCIENCE:
KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE
UNIVERSITY OF NOTRE DAME: ANNA POMOGAEVA, DAN CHIPMAN
KYUSHU UNIVERSITY:
HARUYUKI NAKANO,
FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
HIROTOSHI MORI AND EISAKU MIYOSHI
PENNSYLVANIA STATE UNIVERSITY:
TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
SHARON HAMMES-SCHIFFER
WASEDA UNIVERSITY:
MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA,
TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI
NANJING UNIVERSITY: SHUHUA LI
UNIVERSITY OF NEBRASKA:
PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI
UNIVERSITY OF ZURICH: ROBERTO PEVERATI, KIM BALDRIDGE
N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY:
MARIA BARYSZ
UNIVERSITY OF COPENHAGEN: CASPER STEINMANN
TOKYO INSTITUTE OF TECHNOLOGY: HIROYA NAKATA
NAGOYA UNIVERSITY: YOSHIO NISHIMOTO, STEPHAN IRLE
EXECUTION OF GAMESS BEGUN Mon Jul 26 16:05:06 2021
ECHO OF THE FIRST FEW INPUT CARDS -
INPUT CARD> $CONTRL
INPUT CARD> EXETYP=RUN COORD=UNIQUE UNITS=ANGS
INPUT CARD> RUNTYP=ENERGY SCFTYP=RHF CITYP=NONE CCTYP=CR-CC(Q)
INPUT CARD> MAXIT=100
INPUT CARD> ISPHER=1
INPUT CARD> MULT=1
INPUT CARD> ICHARG=0
INPUT CARD> MPLEVL=0
INPUT CARD> MAXIT=200
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $SYSTEM
INPUT CARD> MEMORY=40000000
INPUT CARD> PARALL=.FALSE.
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $GUESS
INPUT CARD> GUESS=HUCKEL
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $SCF
INPUT CARD> SOSCF=.T.
INPUT CARD> DIIS=.F.
INPUT CARD> NOCONV=.F.
INPUT CARD> SHIFT=.T.
INPUT CARD> DAMP=.T.
INPUT CARD> RSTRCT=.F.
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $BASIS
INPUT CARD> GBASIS=CCD
INPUT CARD> $END
INPUT CARD>
INPUT CARD> $DATA
INPUT CARD>title
INPUT CARD>C1 0
INPUT CARD>C 6.0 0.00000000 0.00000000 -1.40999871
INPUT CARD>C 6.0 0.00000000 1.19326807 -0.69888375
INPUT CARD>C 6.0 0.00000000 -1.19326807 -0.69888375
INPUT CARD>C 6.0 0.00000000 1.13984027 0.69147391
INPUT CARD>C 6.0 0.00000000 -1.13984027 0.69147391
INPUT CARD>N 7.0 0.00000000 0.00000000 1.39056622
INPUT CARD>H 1.0 0.00000000 0.00000000 -2.49052765
INPUT CARD>H 1.0 0.00000000 2.14723447 -1.20454196
INPUT CARD>H 1.0 0.00000000 -2.14723447 -1.20454196
INPUT CARD>H 1.0 0.00000000 2.05352021 1.27183287
INPUT CARD>H 1.0 0.00000000 -2.05352021 1.27183287
INPUT CARD> $END
40000000 WORDS OF MEMORY AVAILABLE
BASIS OPTIONS
-------------
GBASIS=CCD IGAUSS= 0 POLAR=NONE
NDFUNC= 0 NFFUNC= 0 DIFFSP= F
NPFUNC= 0 DIFFS= F BASNAM=
RUN TITLE
---------
title
THE POINT GROUP OF THE MOLECULE IS C1
THE ORDER OF THE PRINCIPAL AXIS IS 0
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
C 6.0 0.0000000000 0.0000000000 -2.6645112049
C 6.0 0.0000000000 2.2549496822 -1.3206987848
C 6.0 0.0000000000 -2.2549496822 -1.3206987848
C 6.0 0.0000000000 2.1539857801 1.3066962176
C 6.0 0.0000000000 -2.1539857801 1.3066962176
N 7.0 0.0000000000 0.0000000000 2.6277891236
H 1.0 0.0000000000 0.0000000000 -4.7064148233
H 1.0 0.0000000000 4.0576847797 -2.2762542451
H 1.0 0.0000000000 -4.0576847797 -2.2762542451
H 1.0 0.0000000000 3.8805905071 2.4034156265
H 1.0 0.0000000000 -3.8805905071 2.4034156265
INTERNUCLEAR DISTANCES (ANGS.)
------------------------------
1 C 2 C 3 C 4 C 5 C
1 C 0.0000000 1.3890908 * 1.3890908 * 2.3906951 * 2.3906951 *
2 C 1.3890908 * 0.0000000 2.3865361 * 1.3913838 * 2.7159692 *
3 C 1.3890908 * 2.3865361 * 0.0000000 2.7159692 * 1.3913838 *
4 C 2.3906951 * 1.3913838 * 2.7159692 * 0.0000000 2.2796805 *
5 C 2.3906951 * 2.7159692 * 1.3913838 * 2.2796805 * 0.0000000
6 N 2.8005649 * 2.4061774 * 2.4061774 * 1.3371484 * 1.3371484 *
7 H 1.0805289 * 2.1526441 * 2.1526441 * 3.3799955 3.3799955
8 H 2.1570416 * 1.0796954 * 3.3785570 2.1470257 * 3.7946985
9 H 2.1570416 * 3.3785570 1.0796954 * 3.7946985 2.1470257 *
10 H 3.3777457 2.1502925 * 3.7980729 1.0824175 * 3.2456691
11 H 3.3777457 3.7980729 2.1502925 * 3.2456691 1.0824175 *
6 N 7 H 8 H 9 H 10 H
1 C 2.8005649 * 1.0805289 * 2.1570416 * 2.1570416 * 3.3777457
2 C 2.4061774 * 2.1526441 * 1.0796954 * 3.3785570 2.1502925 *
3 C 2.4061774 * 2.1526441 * 3.3785570 1.0796954 * 3.7980729
4 C 1.3371484 * 3.3799955 2.1470257 * 3.7946985 1.0824175 *
5 C 1.3371484 * 3.3799955 3.7946985 2.1470257 * 3.2456691
6 N 0.0000000 3.8810939 3.3682640 3.3682640 2.0569499 *
7 H 3.8810939 0.0000000 2.5028734 * 2.5028734 * 4.2862923
8 H 3.3682640 2.5028734 * 0.0000000 4.2944689 2.4781474 *
9 H 3.3682640 2.5028734 * 4.2944689 0.0000000 4.8763482
10 H 2.0569499 * 4.2862923 2.4781474 * 4.8763482 0.0000000
11 H 2.0569499 * 4.2862923 4.8763482 2.4781474 * 4.1070404
11 H
1 C 3.3777457
2 C 3.7980729
3 C 2.1502925 *
4 C 3.2456691
5 C 1.0824175 *
6 N 2.0569499 *
7 H 4.2862923
8 H 4.8763482
9 H 2.4781474 *
10 H 4.1070404
11 H 0.0000000
* ... LESS THAN 3.000
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENT(S)
C
1 S 1 6665.0000000 0.000691583963
1 S 2 1000.0000000 0.005325796153
1 S 3 228.0000000 0.027060721042
1 S 4 64.7100000 0.101656846141
1 S 5 21.0600000 0.274574823617
1 S 6 7.4950000 0.448294318924
1 S 7 2.7970000 0.284902610715
1 S 8 0.5215000 0.015194859206
2 S 9 6665.0000000 -0.000293269653
2 S 10 1000.0000000 -0.002318035474
2 S 11 228.0000000 -0.011499786039
2 S 12 64.7100000 -0.046826727010
2 S 13 21.0600000 -0.128466168750
2 S 14 7.4950000 -0.301266272463
2 S 15 2.7970000 -0.255630702330
2 S 16 0.5215000 1.093793361012
3 S 17 0.1596000 1.000000000000
4 P 18 9.4390000 0.056979251590
4 P 19 2.0020000 0.313207211501
4 P 20 0.5456000 0.760376741738
5 P 21 0.1517000 1.000000000000
6 D 22 0.5500000 1.000000000000
C
7 S 23 6665.0000000 0.000691583963
7 S 24 1000.0000000 0.005325796153
7 S 25 228.0000000 0.027060721042
7 S 26 64.7100000 0.101656846141
7 S 27 21.0600000 0.274574823617
7 S 28 7.4950000 0.448294318924
7 S 29 2.7970000 0.284902610715
7 S 30 0.5215000 0.015194859206
8 S 31 6665.0000000 -0.000293269653
8 S 32 1000.0000000 -0.002318035474
8 S 33 228.0000000 -0.011499786039
8 S 34 64.7100000 -0.046826727010
8 S 35 21.0600000 -0.128466168750
8 S 36 7.4950000 -0.301266272463
8 S 37 2.7970000 -0.255630702330
8 S 38 0.5215000 1.093793361012
9 S 39 0.1596000 1.000000000000
10 P 40 9.4390000 0.056979251590
10 P 41 2.0020000 0.313207211501
10 P 42 0.5456000 0.760376741738
11 P 43 0.1517000 1.000000000000
12 D 44 0.5500000 1.000000000000
C
13 S 45 6665.0000000 0.000691583963
13 S 46 1000.0000000 0.005325796153
13 S 47 228.0000000 0.027060721042
13 S 48 64.7100000 0.101656846141
13 S 49 21.0600000 0.274574823617
13 S 50 7.4950000 0.448294318924
13 S 51 2.7970000 0.284902610715
13 S 52 0.5215000 0.015194859206
14 S 53 6665.0000000 -0.000293269653
14 S 54 1000.0000000 -0.002318035474
14 S 55 228.0000000 -0.011499786039
14 S 56 64.7100000 -0.046826727010
14 S 57 21.0600000 -0.128466168750
14 S 58 7.4950000 -0.301266272463
14 S 59 2.7970000 -0.255630702330
14 S 60 0.5215000 1.093793361012
15 S 61 0.1596000 1.000000000000
16 P 62 9.4390000 0.056979251590
16 P 63 2.0020000 0.313207211501
16 P 64 0.5456000 0.760376741738
17 P 65 0.1517000 1.000000000000
18 D 66 0.5500000 1.000000000000
C
19 S 67 6665.0000000 0.000691583963
19 S 68 1000.0000000 0.005325796153
19 S 69 228.0000000 0.027060721042
19 S 70 64.7100000 0.101656846141
19 S 71 21.0600000 0.274574823617
19 S 72 7.4950000 0.448294318924
19 S 73 2.7970000 0.284902610715
19 S 74 0.5215000 0.015194859206
20 S 75 6665.0000000 -0.000293269653
20 S 76 1000.0000000 -0.002318035474
20 S 77 228.0000000 -0.011499786039
20 S 78 64.7100000 -0.046826727010
20 S 79 21.0600000 -0.128466168750
20 S 80 7.4950000 -0.301266272463
20 S 81 2.7970000 -0.255630702330
20 S 82 0.5215000 1.093793361012
21 S 83 0.1596000 1.000000000000
22 P 84 9.4390000 0.056979251590
22 P 85 2.0020000 0.313207211501
22 P 86 0.5456000 0.760376741738
23 P 87 0.1517000 1.000000000000
24 D 88 0.5500000 1.000000000000
C
25 S 89 6665.0000000 0.000691583963
25 S 90 1000.0000000 0.005325796153
25 S 91 228.0000000 0.027060721042
25 S 92 64.7100000 0.101656846141
25 S 93 21.0600000 0.274574823617
25 S 94 7.4950000 0.448294318924
25 S 95 2.7970000 0.284902610715
25 S 96 0.5215000 0.015194859206
26 S 97 6665.0000000 -0.000293269653
26 S 98 1000.0000000 -0.002318035474
26 S 99 228.0000000 -0.011499786039
26 S 100 64.7100000 -0.046826727010
26 S 101 21.0600000 -0.128466168750
26 S 102 7.4950000 -0.301266272463
26 S 103 2.7970000 -0.255630702330
26 S 104 0.5215000 1.093793361012
27 S 105 0.1596000 1.000000000000
28 P 106 9.4390000 0.056979251590
28 P 107 2.0020000 0.313207211501
28 P 108 0.5456000 0.760376741738
29 P 109 0.1517000 1.000000000000
30 D 110 0.5500000 1.000000000000
N
31 S 111 9046.0000000 0.000699617413
31 S 112 1357.0000000 0.005386054630
31 S 113 309.3000000 0.027391021189
31 S 114 87.7300000 0.103150591982
31 S 115 28.5600000 0.278570663317
31 S 116 10.2100000 0.448294849454
31 S 117 3.8380000 0.278085928395
31 S 118 0.7466000 0.015431561233
32 S 119 9046.0000000 -0.000304990096
32 S 120 1357.0000000 -0.002408026379
32 S 121 309.3000000 -0.011944448725
32 S 122 87.7300000 -0.048925992909
32 S 123 28.5600000 -0.134472724725
32 S 124 10.2100000 -0.315112577700
32 S 125 3.8380000 -0.242857832550
32 S 126 0.7466000 1.094382206854
33 S 127 0.2248000 1.000000000000
34 P 128 13.5500000 0.058905676772
34 P 129 2.9170000 0.320461106714
34 P 130 0.7973000 0.753042061792
35 P 131 0.2185000 1.000000000000
36 D 132 0.8170000 1.000000000000
H
37 S 133 13.0100000 0.033498726390
37 S 134 1.9620000 0.234800801174
37 S 135 0.4446000 0.813682957883
38 S 136 0.1220000 1.000000000000
39 P 137 0.7270000 1.000000000000
H
40 S 138 13.0100000 0.033498726390
40 S 139 1.9620000 0.234800801174
40 S 140 0.4446000 0.813682957883
41 S 141 0.1220000 1.000000000000
42 P 142 0.7270000 1.000000000000
H
43 S 143 13.0100000 0.033498726390
43 S 144 1.9620000 0.234800801174
43 S 145 0.4446000 0.813682957883
44 S 146 0.1220000 1.000000000000
45 P 147 0.7270000 1.000000000000
H
46 S 148 13.0100000 0.033498726390
46 S 149 1.9620000 0.234800801174
46 S 150 0.4446000 0.813682957883
47 S 151 0.1220000 1.000000000000
48 P 152 0.7270000 1.000000000000
H
49 S 153 13.0100000 0.033498726390
49 S 154 1.9620000 0.234800801174
49 S 155 0.4446000 0.813682957883
50 S 156 0.1220000 1.000000000000
51 P 157 0.7270000 1.000000000000
TOTAL NUMBER OF BASIS SET SHELLS = 51
NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 115
NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS.
THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER.
NUMBER OF ELECTRONS = 42
CHARGE OF MOLECULE = 0
SPIN MULTIPLICITY = 1
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 21
NUMBER OF OCCUPIED ORBITALS (BETA ) = 21
TOTAL NUMBER OF ATOMS = 11
THE NUCLEAR REPULSION ENERGY IS 206.5219926221
$CONTRL OPTIONS
---------------
SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN
MPLEVL= 0 CITYP =NONE CCTYP =CR-CC(Q) VBTYP =NONE
DFTTYP=NONE TDDFT =NONE
MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE
PP =NONE RELWFN=NONE LOCAL =NONE NUMGRD= F
ISPHER= 1 NOSYM = 0 MAXIT = 200 UNITS =ANGS
PLTORB= F MOLPLT= F AIMPAC= F FRIEND=
NPRINT= 7 IREST = 0 GEOM =INPUT
NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9
INTTYP=BEST GRDTYP=BEST QMTTOL= 1.0E-06
$SYSTEM OPTIONS
---------------
REPLICATED MEMORY= 40000000 WORDS (ON EVERY NODE).
DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE,
MEMDDI DISTRIBUTED OVER 1 PROCESSORS IS 0 WORDS/PROCESSOR.
TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 40000000 WORDS.
TIMLIM= 525600.00 MINUTES, OR 365.0 DAYS.
PARALL= F BALTYP= DLB KDIAG= 0 COREFL= F
MXSEQ2= 300 MXSEQ3= 150 mem10= 0
----------------
PROPERTIES INPUT
----------------
MOMENTS FIELD POTENTIAL DENSITY
IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0
WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI
OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH
IEMINT= 0 IEFINT= 0 IEDINT= 0
MORB = 0
EXTRAPOLATION IN EFFECT
DAMPING IN EFFECT
LEVEL SHIFTING IN EFFECT
SOSCF IN EFFECT
ORBITAL PRINTING OPTION: NPREO= 1 115 2 1
-------------------------------
INTEGRAL TRANSFORMATION OPTIONS
-------------------------------
NWORD = 0
CUTOFF = 1.0E-09 MPTRAN = 0
DIRTRF = F AOINTS =DUP
----------------------
INTEGRAL INPUT OPTIONS
----------------------
NOPK = 1 NORDER= 0 SCHWRZ= T
------------------------------------------
THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1
------------------------------------------
-- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY --
AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS
SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS 109
DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
A = 109
..... DONE SETTING UP THE RUN .....
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 50.00%
********************
1 ELECTRON INTEGRALS
********************
...... END OF ONE-ELECTRON INTEGRALS ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 66.67%
-------------
GUESS OPTIONS
-------------
GUESS =HUCKEL NORB = 0 NORDER= 0
MIX = F PRTMO = F PUNMO = F
TOLZ = 1.0E-08 TOLE = 1.0E-05
SYMDEN= F PURIFY= F
INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE.
HUCKEL GUESS REQUIRES 109081 WORDS.
STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
NUMBER OF CARTESIAN ATOMIC ORBITALS= 115
NUMBER OF SPHERICAL CONTAMINANTS DROPPED= 6
NUMBER OF LINEARLY DEPENDENT MOS DROPPED= 0
TOTAL NUMBER OF MOS IN VARIATION SPACE= 109
SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S).
21 ORBITALS ARE OCCUPIED ( 6 CORE ORBITALS).
7=A 8=A 9=A 10=A 11=A 12=A 13=A
14=A 15=A 16=A 17=A 18=A 19=A 20=A
21=A 22=A 23=A 24=A 25=A 26=A 27=A
28=A 29=A 30=A 31=A
...... END OF INITIAL ORBITAL SELECTION ......
STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 0.0 SECONDS, CPU UTILIZATION IS 80.00%
----------------------
AO INTEGRAL TECHNOLOGY
----------------------
S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY
KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR).
S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY
KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE).
S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5,
ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED
SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER).
S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY
MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY).
--------------------
2 ELECTRON INTEGRALS
--------------------
THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM.
STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL.
TWO ELECTRON INTEGRAL EVALUATION REQUIRES 91722 WORDS OF MEMORY.
SCHWARZ INEQUALITY OVERHEAD: 6670 INTEGRALS, T= 0.01
II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1
II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2
II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 7
II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 22
II,JST,KST,LST = 5 1 1 1 NREC = 1 INTLOC = 67
II,JST,KST,LST = 6 1 1 1 NREC = 1 INTLOC = 214
II,JST,KST,LST = 7 1 1 1 NREC = 1 INTLOC = 1189
II,JST,KST,LST = 8 1 1 1 NREC = 1 INTLOC = 2365
II,JST,KST,LST = 9 1 1 1 NREC = 1 INTLOC = 3802
II,JST,KST,LST = 10 1 1 1 NREC = 1 INTLOC = 5539
II,JST,KST,LST = 11 1 1 1 NREC = 1 INTLOC =11904
II,JST,KST,LST = 12 1 1 1 NREC = 2 INTLOC = 6299
II,JST,KST,LST = 13 1 1 1 NREC = 4 INTLOC = 7026
II,JST,KST,LST = 14 1 1 1 NREC = 4 INTLOC =14851
II,JST,KST,LST = 15 1 1 1 NREC = 5 INTLOC = 8528
II,JST,KST,LST = 16 1 1 1 NREC = 6 INTLOC = 3105
II,JST,KST,LST = 17 1 1 1 NREC = 8 INTLOC = 3788
II,JST,KST,LST = 18 1 1 1 NREC = 10 INTLOC =12140
II,JST,KST,LST = 19 1 1 1 NREC = 17 INTLOC =10908
II,JST,KST,LST = 20 1 1 1 NREC = 19 INTLOC = 7716
II,JST,KST,LST = 21 1 1 1 NREC = 21 INTLOC = 6832
II,JST,KST,LST = 22 1 1 1 NREC = 23 INTLOC = 8103
II,JST,KST,LST = 23 1 1 1 NREC = 30 INTLOC = 1031
II,JST,KST,LST = 24 1 1 1 NREC = 37 INTLOC =12278
II,JST,KST,LST = 25 1 1 1 NREC = 57 INTLOC = 7053
II,JST,KST,LST = 26 1 1 1 NREC = 61 INTLOC = 8710
II,JST,KST,LST = 27 1 1 1 NREC = 65 INTLOC =14600
II,JST,KST,LST = 28 1 1 1 NREC = 70 INTLOC = 9117
II,JST,KST,LST = 29 1 1 1 NREC = 84 INTLOC =10495
II,JST,KST,LST = 30 1 1 1 NREC = 100 INTLOC =11233
II,JST,KST,LST = 31 1 1 1 NREC = 139 INTLOC = 3506
II,JST,KST,LST = 32 1 1 1 NREC = 147 INTLOC = 458
II,JST,KST,LST = 33 1 1 1 NREC = 155 INTLOC = 6215
II,JST,KST,LST = 34 1 1 1 NREC = 164 INTLOC = 3094
II,JST,KST,LST = 35 1 1 1 NREC = 190 INTLOC = 5904
II,JST,KST,LST = 36 1 1 1 NREC = 219 INTLOC =10817
II,JST,KST,LST = 37 1 1 1 NREC = 287 INTLOC =10589
II,JST,KST,LST = 38 1 1 1 NREC = 300 INTLOC = 7432
II,JST,KST,LST = 39 1 1 1 NREC = 314 INTLOC = 9201
II,JST,KST,LST = 40 1 1 1 NREC = 350 INTLOC = 6479
II,JST,KST,LST = 41 1 1 1 NREC = 366 INTLOC = 756
II,JST,KST,LST = 42 1 1 1 NREC = 382 INTLOC =13002
II,JST,KST,LST = 43 1 1 1 NREC = 427 INTLOC = 9961
II,JST,KST,LST = 44 1 1 1 NREC = 445 INTLOC = 3443
II,JST,KST,LST = 45 1 1 1 NREC = 464 INTLOC =11033
II,JST,KST,LST = 46 1 1 1 NREC = 514 INTLOC = 1080
II,JST,KST,LST = 47 1 1 1 NREC = 533 INTLOC =10475
II,JST,KST,LST = 48 1 1 1 NREC = 556 INTLOC = 1981
II,JST,KST,LST = 49 1 1 1 NREC = 611 INTLOC =10273
II,JST,KST,LST = 50 1 1 1 NREC = 633 INTLOC = 9159
II,JST,KST,LST = 51 1 1 1 NREC = 659 INTLOC = 3172
SCHWARZ INEQUALITY TEST SKIPPED 40826 INTEGRAL BLOCKS.
TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 10785141
720 INTEGRAL RECORDS WERE STORED ON DISK FILE 8.
...... END OF TWO-ELECTRON INTEGRALS .....
STEP CPU TIME = 2.87 TOTAL CPU TIME = 2.9 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 2.9 SECONDS, CPU UTILIZATION IS 99.32%
--------------------------
RHF SCF CALCULATION
--------------------------
NUCLEAR ENERGY = 206.5219926221
MAXIT = 200 NPUNCH= 2
EXTRAP=T DAMP=T SHIFT=T RSTRCT=F DIIS=F DEM=F SOSCF=T
DENSITY MATRIX CONV= 1.00E-06
SOSCF WILL OPTIMIZE 1848 ORBITAL ROTATIONS, SOGTOL= 0.250
MEMORY REQUIRED FOR RHF ITERS= 131577 WORDS.
ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING
1 0 0 -246.0741094825 -246.0741094825 0.210968798 0.000000000 0.000000000 1.000000000
---------------START SECOND ORDER SCF---------------
2 1 0 -246.6649802356 -0.5908707531 0.075068038 0.065087335 0.000000000 0.000000000
3 2 0 -246.7043410714 -0.0393608358 0.050494742 0.018976157 0.000000000 0.000000000
4 3 0 -246.7146828318 -0.0103417604 0.007944806 0.004084655 0.000000000 0.000000000
5 4 0 -246.7150761357 -0.0003933039 0.003702093 0.002343844 0.000000000 0.000000000
6 5 0 -246.7151780467 -0.0001019110 0.000900994 0.000413920 0.000000000 0.000000000
7 6 0 -246.7151824787 -0.0000044320 0.000961065 0.000274353 0.000000000 0.000000000
8 7 0 -246.7151843573 -0.0000018786 0.000220824 0.000103043 0.000000000 0.000000000
9 8 0 -246.7151846645 -0.0000003072 0.000104152 0.000029106 0.000000000 0.000000000
10 9 0 -246.7151847057 -0.0000000412 0.000023526 0.000005946 0.000000000 0.000000000
11 10 0 -246.7151847071 -0.0000000014 0.000005907 0.000001854 0.000000000 0.000000000
12 11 0 -246.7151847072 -0.0000000001 0.000001777 0.000000851 0.000000000 0.000000000
13 12 0 -246.7151847072 -0.0000000000 0.000000472 0.000000242 0.000000000 0.000000000
RHF HAS CONVERGED, NOW COMPUTING EXACT TOTAL FOCK MATRIX
FOR USE DURING THE COUPLED CLUSTER CALCULATION THAT FOLLOWS.
-----------------
DENSITY CONVERGED
-----------------
TIME TO FORM FOCK OPERATORS= 1.9 SECONDS ( 0.1 SEC/ITER)
TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER)
FINAL RHF ENERGY IS -246.7151847072 AFTER 13 ITERATIONS
------------
EIGENVECTORS
------------
1 2 3 4 5
-15.5658 -11.2765 -11.2765 -11.2619 -11.2442
A A A A A
1 C 1 S -0.000215 0.000000 0.000559 1.000945 0.000000
2 C 1 S -0.000378 0.000000 -0.000316 0.004393 0.000000
3 C 1 S 0.005088 0.000000 0.006383 -0.009324 0.000000
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y 0.000000 -0.000025 0.000000 0.000000 0.000091
6 C 1 Z -0.000063 0.000000 0.000055 -0.000091 0.000000
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.000000 -0.002371 0.000000 0.000000 -0.001831
9 C 1 Z 0.002388 0.000000 0.003138 -0.001561 0.000000
10 C 1 XX -0.000101 0.000000 -0.000275 -0.000643 0.000000
11 C 1 YY -0.000048 0.000000 0.000110 0.000139 0.000000
12 C 1 ZZ 0.000149 0.000000 0.000165 0.000504 0.000000
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 -0.000122 0.000000 0.000000 0.000148
16 C 2 S 0.000111 -0.013162 0.012927 0.033925 -0.708566
17 C 2 S 0.000173 0.000156 0.000164 -0.000161 -0.003299
18 C 2 S -0.004080 -0.001784 -0.004098 0.001713 0.006908
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y 0.000031 0.000043 -0.000019 0.000052 -0.000002
21 C 2 Z -0.000092 0.000049 -0.000065 0.000019 0.000035
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y 0.002853 -0.000909 0.003141 -0.001324 -0.001439
24 C 2 Z -0.000885 -0.002863 -0.000532 -0.000531 0.000098
25 C 2 XX 0.000019 -0.000252 0.000385 0.000339 0.000365
26 C 2 YY 0.000009 0.000117 -0.000156 -0.000247 -0.000211
27 C 2 ZZ -0.000028 0.000135 -0.000229 -0.000092 -0.000154
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.000232 0.000001 -0.000013 0.000000 0.000094
31 C 3 S 0.000111 0.013162 0.012927 0.033925 0.708566
32 C 3 S 0.000173 -0.000156 0.000164 -0.000161 0.003299
33 C 3 S -0.004080 0.001784 -0.004098 0.001713 -0.006908
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
35 C 3 Y -0.000031 0.000043 0.000019 -0.000052 -0.000002
36 C 3 Z -0.000092 -0.000049 -0.000065 0.000019 -0.000035
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
38 C 3 Y -0.002853 -0.000909 -0.003141 0.001324 -0.001439
39 C 3 Z -0.000885 0.002863 -0.000532 -0.000531 -0.000098
40 C 3 XX 0.000019 0.000252 0.000385 0.000339 -0.000365
41 C 3 YY 0.000009 -0.000117 -0.000156 -0.000247 0.000211
42 C 3 ZZ -0.000028 -0.000135 -0.000229 -0.000092 0.000154
43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
45 C 3 YZ -0.000232 0.000001 0.000013 -0.000000 0.000094
46 C 4 S 0.000140 -0.708517 0.708306 -0.001237 0.013563
47 C 4 S 0.000118 -0.003123 0.002793 -0.000102 0.000214
48 C 4 S 0.004523 0.005729 -0.000633 0.000508 -0.001643
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
50 C 4 Y 0.000015 0.000267 -0.000348 -0.000003 0.000035
51 C 4 Z -0.000017 -0.000174 0.000227 0.000010 -0.000025
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
53 C 4 Y -0.002853 0.000412 -0.002644 -0.000025 0.000557
54 C 4 Z -0.000733 -0.003200 -0.000752 -0.000412 0.000669
55 C 4 XX 0.000122 0.000457 -0.000723 -0.000106 -0.000269
56 C 4 YY -0.000223 -0.000160 0.000451 0.000034 0.000089
57 C 4 ZZ 0.000101 -0.000297 0.000272 0.000073 0.000180
58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
60 C 4 YZ 0.000619 0.000065 -0.000122 0.000080 0.000045
61 C 5 S 0.000140 0.708517 0.708306 -0.001237 -0.013563
62 C 5 S 0.000118 0.003123 0.002793 -0.000102 -0.000214
63 C 5 S 0.004523 -0.005729 -0.000633 0.000508 0.001643
64 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 C 5 Y -0.000015 0.000267 0.000348 0.000003 0.000035
66 C 5 Z -0.000017 0.000174 0.000227 0.000010 0.000025
67 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
68 C 5 Y 0.002853 0.000412 0.002644 0.000025 0.000557
69 C 5 Z -0.000733 0.003200 -0.000752 -0.000412 -0.000669
70 C 5 XX 0.000122 -0.000457 -0.000723 -0.000106 0.000269
71 C 5 YY -0.000223 0.000160 0.000451 0.000034 -0.000089
72 C 5 ZZ 0.000101 0.000297 0.000272 0.000073 -0.000180
73 C 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
74 C 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 C 5 YZ -0.000619 0.000065 0.000122 -0.000080 0.000045
76 N 6 S 1.001963 0.000000 0.000152 0.000005 0.000000
77 N 6 S 0.003313 0.000000 0.001015 -0.000005 0.000000
78 N 6 S -0.010402 0.000000 -0.005112 -0.000080 0.000000
79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
80 N 6 Y 0.000000 -0.000254 0.000000 0.000000 -0.000017
81 N 6 Z -0.002166 0.000000 -0.000062 0.000010 0.000000
82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
83 N 6 Y 0.000000 0.002447 0.000000 0.000000 0.000095
84 N 6 Z 0.003251 0.000000 0.002198 0.000177 0.000000
85 N 6 XX -0.000303 0.000000 0.000518 0.000005 0.000000
86 N 6 YY 0.000297 0.000000 -0.000414 0.000017 0.000000
87 N 6 ZZ 0.000007 0.000000 -0.000104 -0.000022 0.000000
88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
90 N 6 YZ 0.000000 -0.000160 0.000000 0.000000 0.000037
91 H 7 S -0.000079 0.000000 -0.000065 -0.000544 0.000000
92 H 7 S 0.000550 0.000000 0.000798 0.000860 0.000000
93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
94 H 7 Y 0.000000 0.000053 0.000000 0.000000 0.000032
95 H 7 Z -0.000096 0.000000 -0.000117 -0.000579 0.000000
96 H 8 S -0.000086 -0.000042 -0.000053 0.000153 0.000360
97 H 8 S -0.000784 -0.000205 -0.000713 0.000357 -0.000507
98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
99 H 8 Y -0.000119 0.000121 -0.000158 -0.000119 -0.000339
100 H 8 Z -0.000018 0.000015 0.000091 0.000075 0.000197
101 H 9 S -0.000086 0.000042 -0.000053 0.000153 -0.000360
102 H 9 S -0.000784 0.000205 -0.000713 0.000357 0.000507
103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
104 H 9 Y 0.000119 0.000121 0.000158 0.000119 -0.000339
105 H 9 Z -0.000018 -0.000015 0.000091 0.000075 -0.000197
106 H 10 S -0.000127 0.000348 -0.000139 -0.000053 -0.000123
107 H 10 S 0.000630 -0.000276 0.001539 0.000143 -0.000233
108 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
109 H 10 Y 0.000233 -0.000357 0.000394 0.000027 0.000083
110 H 10 Z -0.000051 -0.000016 0.000178 0.000006 0.000070
111 H 11 S -0.000127 -0.000348 -0.000139 -0.000053 0.000123
112 H 11 S 0.000630 0.000276 0.001539 0.000143 0.000233
113 H 11 X 0.000000 0.000000 0.000000 0.000000 0.000000
114 H 11 Y -0.000233 -0.000357 -0.000394 -0.000027 0.000083
115 H 11 Z -0.000051 0.000016 0.000178 0.000006 -0.000070
6 7 8 9 10
-11.2442 -1.2570 -1.0894 -1.0331 -0.8574
A A A A A
1 C 1 S -0.048909 -0.002438 -0.019845 0.000000 -0.012100
2 C 1 S -0.000730 0.079997 0.279550 0.000000 0.226226
3 C 1 S 0.004894 -0.012706 0.165251 0.000000 0.188394
4 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 1 Y 0.000000 0.000000 0.000000 -0.113032 0.000000
6 C 1 Z -0.000053 0.036787 0.068215 0.000000 -0.062783
7 C 1 X 0.000000 0.000000 0.000000 0.000000 0.000000
8 C 1 Y 0.000000 0.000000 0.000000 -0.036150 0.000000
9 C 1 Z 0.002346 -0.022483 0.024240 0.000000 0.015961
10 C 1 XX 0.000529 -0.003315 -0.012757 0.000000 -0.005268
11 C 1 YY -0.000209 0.003189 0.014437 0.000000 0.006804
12 C 1 ZZ -0.000320 0.000126 -0.001679 0.000000 -0.001536
13 C 1 XY 0.000000 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ 0.000000 0.000000 0.000000 -0.018891 0.000000
16 C 2 S 0.707749 -0.007118 -0.015038 0.015437 0.005656
17 C 2 S 0.003299 0.091719 0.198723 -0.206100 -0.088608
18 C 2 S -0.008350 0.083326 0.127186 -0.115146 -0.096333
19 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
20 C 2 Y 0.000010 -0.031043 -0.075980 -0.002278 -0.108964
21 C 2 Z -0.000045 0.036352 -0.032227 -0.065429 -0.162042
22 C 2 X 0.000000 0.000000 0.000000 0.000000 0.000000
23 C 2 Y 0.001740 -0.032314 -0.023120 0.008294 -0.017815
24 C 2 Z -0.001265 0.015296 -0.006419 -0.019360 -0.061919
25 C 2 XX -0.000485 -0.006076 -0.009114 0.007940 0.001915
26 C 2 YY 0.000381 -0.001757 0.010286 0.007001 0.011613
27 C 2 ZZ 0.000104 0.007833 -0.001172 -0.014941 -0.013528
28 C 2 XY 0.000000 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ -0.000101 -0.001524 0.013641 -0.001608 0.007050
31 C 3 S 0.707749 -0.007118 -0.015038 -0.015437 0.005656
32 C 3 S 0.003299 0.091719 0.198723 0.206100 -0.088608
33 C 3 S -0.008350 0.083326 0.127186 0.115146 -0.096333
34 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
35 C 3 Y -0.000010 0.031043 0.075980 -0.002278 0.108964
36 C 3 Z -0.000045 0.036352 -0.032227 0.065429 -0.162042
37 C 3 X 0.000000 0.000000 0.000000 0.000000 0.000000
38 C 3 Y -0.001740 0.032314 0.023120 0.008294 0.017815
39 C 3 Z -0.001265 0.015296 -0.006419 0.019360 -0.061919
40 C 3 XX -0.000485 -0.006076 -0.009114 -0.007940 0.001915
41 C 3 YY 0.000381 -0.001757 0.010286 -0.007001 0.011613
42 C 3 ZZ 0.000104 0.007833 -0.001172 0.014941 -0.013528
43 C 3 XY 0.000000 0.000000 0.000000 0.000000 0.000000
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
45 C 3 YZ 0.000101 0.001524 -0.013641 -0.001608 -0.007050
46 C 4 S -0.013142 -0.012200 0.001823 0.013591 0.005575
47 C 4 S -0.000309 0.189574 -0.006320 -0.227122 -0.142186
48 C 4 S 0.003286 0.053873 -0.007463 -0.142938 -0.085505
49 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
50 C 4 Y -0.000036 -0.102294 0.055018 -0.000626 -0.120938
51 C 4 Z 0.000069 0.020989 -0.103892 0.053023 0.126469
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
53 C 4 Y -0.000870 0.006125 0.019181 0.010081 -0.030987
54 C 4 Z -0.001540 0.003531 -0.013152 0.040580 0.024509
55 C 4 XX 0.000165 -0.011067 0.001180 0.009510 0.001997
56 C 4 YY -0.000020 0.013843 -0.014600 0.005124 0.010850
57 C 4 ZZ -0.000144 -0.002776 0.013420 -0.014634 -0.012846
58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
60 C 4 YZ -0.000042 -0.015610 0.012952 0.005961 -0.006013
61 C 5 S -0.013142 -0.012200 0.001823 -0.013591 0.005575
62 C 5 S -0.000309 0.189574 -0.006320 0.227122 -0.142186
63 C 5 S 0.003286 0.053873 -0.007463 0.142938 -0.085505
64 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 C 5 Y 0.000036 0.102294 -0.055018 -0.000626 0.120938
66 C 5 Z 0.000069 0.020989 -0.103892 -0.053023 0.126469
67 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
68 C 5 Y 0.000870 -0.006125 -0.019181 0.010081 0.030987
69 C 5 Z -0.001540 0.003531 -0.013152 -0.040580 0.024509
70 C 5 XX 0.000165 -0.011067 0.001180 -0.009510 0.001997
71 C 5 YY -0.000020 0.013843 -0.014600 -0.005124 0.010850
72 C 5 ZZ -0.000144 -0.002776 0.013420 0.014634 -0.012846
73 C 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
74 C 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 C 5 YZ 0.000042 0.015610 -0.012952 0.005961 0.006013
76 N 6 S 0.000098 -0.015796 0.005685 0.000000 -0.000801
77 N 6 S 0.000158 0.314309 -0.181892 0.000000 0.154514
78 N 6 S -0.001316 0.306399 -0.160519 0.000000 0.155879
79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
80 N 6 Y 0.000000 0.000000 0.000000 -0.137791 0.000000
81 N 6 Z -0.000019 -0.105509 0.022819 0.000000 0.008754
82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
83 N 6 Y 0.000000 0.000000 0.000000 -0.063289 0.000000
84 N 6 Z 0.000666 -0.047750 0.004971 0.000000 0.013995
85 N 6 XX -0.000063 -0.013156 0.004387 0.000000 -0.000476
86 N 6 YY 0.000013 0.009660 -0.006437 0.000000 0.003047
87 N 6 ZZ 0.000049 0.003496 0.002050 0.000000 -0.002571
88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
90 N 6 YZ 0.000000 0.000000 0.000000 0.018365 0.000000
91 H 7 S 0.000276 0.014636 0.096545 0.000000 0.171175
92 H 7 S 0.000623 -0.008151 0.008327 0.000000 0.035272
93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
94 H 7 Y 0.000000 0.000000 0.000000 -0.003070 0.000000
95 H 7 Z 0.000225 0.003580 0.015396 0.000000 0.019957
96 H 8 S -0.000444 0.019708 0.066926 -0.087352 -0.064551
97 H 8 S 0.000393 0.008074 0.004640 -0.009819 -0.014633
98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
99 H 8 Y 0.000361 -0.002164 -0.010809 0.010684 0.005231
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51 C 4 Z -0.506840 -0.224363 -0.395679 -0.213686 -0.101027
52 C 4 X 0.000000 0.000000 0.000000 0.000000 0.000000
53 C 4 Y -0.631133 -0.283857 0.308862 -0.848808 0.711296
54 C 4 Z -0.912116 0.638412 1.207156 1.224231 0.223865
55 C 4 XX -0.062375 0.373923 0.517037 0.020578 0.375563
56 C 4 YY -0.025178 -0.548175 -0.798632 -0.167282 -0.176029
57 C 4 ZZ 0.087554 0.174252 0.281594 0.146704 -0.199534
58 C 4 XY 0.000000 0.000000 0.000000 0.000000 0.000000
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
60 C 4 YZ -0.186618 -0.261416 0.363594 0.128414 -0.639625
61 C 5 S 0.111932 0.047103 0.017891 -0.384527 -0.317233
62 C 5 S 0.256986 0.181707 -0.091904 -0.794329 -0.744352
63 C 5 S 1.828320 1.486986 -3.736002 0.517094 -2.296763
64 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
65 C 5 Y -0.015424 -0.677122 0.027674 -0.230048 0.160530
66 C 5 Z -0.506840 0.224363 -0.395679 0.213686 -0.101027
67 C 5 X 0.000000 0.000000 0.000000 0.000000 0.000000
68 C 5 Y 0.631133 -0.283857 -0.308862 -0.848808 -0.711296
69 C 5 Z -0.912116 -0.638412 1.207156 -1.224231 0.223865
70 C 5 XX -0.062375 -0.373923 0.517037 -0.020578 0.375563
71 C 5 YY -0.025178 0.548175 -0.798632 0.167282 -0.176029
72 C 5 ZZ 0.087554 -0.174252 0.281594 -0.146704 -0.199534
73 C 5 XY 0.000000 0.000000 0.000000 0.000000 0.000000
74 C 5 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
75 C 5 YZ 0.186618 -0.261416 -0.363594 0.128414 0.639625
76 N 6 S -0.048461 0.000000 -0.032315 0.000000 -0.607884
77 N 6 S -0.113772 0.000000 0.045464 0.000000 -1.193346
78 N 6 S -0.591472 0.000000 2.275225 0.000000 3.211586
79 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
80 N 6 Y 0.000000 0.146561 0.000000 0.230769 0.000000
81 N 6 Z 0.044187 0.000000 -0.325316 0.000000 0.139445
82 N 6 X 0.000000 0.000000 0.000000 0.000000 0.000000
83 N 6 Y 0.000000 -0.551265 0.000000 -1.496193 0.000000
84 N 6 Z 0.276630 0.000000 -1.206981 0.000000 -1.153010
85 N 6 XX -0.167100 0.000000 -0.530031 0.000000 -0.512033
86 N 6 YY 0.116468 0.000000 0.253682 0.000000 0.165297
87 N 6 ZZ 0.050632 0.000000 0.276348 0.000000 0.346736
88 N 6 XY 0.000000 0.000000 0.000000 0.000000 0.000000
89 N 6 XZ 0.000000 0.000000 0.000000 0.000000 0.000000
90 N 6 YZ 0.000000 0.084619 0.000000 0.464482 0.000000
91 H 7 S -0.881185 0.000000 0.043380 0.000000 -0.729842
92 H 7 S 0.090632 0.000000 -0.232079 0.000000 -0.407591
93 H 7 X 0.000000 0.000000 0.000000 0.000000 0.000000
94 H 7 Y 0.000000 0.265362 0.000000 -0.721708 0.000000
95 H 7 Z -0.955445 0.000000 0.214100 0.000000 -0.514710
96 H 8 S 0.164474 0.542562 -0.108195 -0.073566 0.177963
97 H 8 S -0.328737 0.351555 0.140396 -0.007919 0.311782
98 H 8 X 0.000000 0.000000 0.000000 0.000000 0.000000
99 H 8 Y -0.396794 -0.508172 -0.091773 -0.185559 0.128120
100 H 8 Z -0.144851 0.206391 -0.402842 -0.509130 0.333857
101 H 9 S 0.164474 -0.542562 -0.108195 0.073566 0.177963
102 H 9 S -0.328737 -0.351555 0.140396 0.007919 0.311782
103 H 9 X 0.000000 0.000000 0.000000 0.000000 0.000000
104 H 9 Y 0.396794 -0.508172 0.091773 -0.185559 -0.128120
105 H 9 Z -0.144851 -0.206391 -0.402842 0.509130 0.333857
106 H 10 S 0.148627 0.873034 0.530475 0.036351 0.782732
107 H 10 S 0.193666 0.277649 0.123615 -0.002261 0.103297
108 H 10 X 0.000000 0.000000 0.000000 0.000000 0.000000
109 H 10 Y -0.132668 -0.595097 -0.171636 0.111178 -0.663474
110 H 10 Z 0.114235 -0.674251 -0.616401 -0.127232 -0.253063
111 H 11 S 0.148627 -0.873034 0.530475 -0.036351 0.782732
112 H 11 S 0.193666 -0.277649 0.123615 0.002261 0.103297
113 H 11 X 0.000000 0.000000 0.000000 0.000000 0.000000
114 H 11 Y 0.132668 -0.595097 0.171636 0.111178 0.663474
115 H 11 Z 0.114235 0.674251 -0.616401 0.127232 -0.253063
106 107 108 109
3.2199 3.2723 3.3028 3.9126
A A A A
1 C 1 S 0.000000 0.007449 0.000000 -0.113797
2 C 1 S 0.000000 -0.061824 0.000000 -0.166744
3 C 1 S 0.000000 -2.093505 0.000000 1.452573
4 C 1 X 0.000000 0.000000 0.000000 0.000000
5 C 1 Y -0.315576 0.000000 -0.346718 0.000000
6 C 1 Z 0.000000 0.389232 0.000000 -0.383481
7 C 1 X 0.000000 0.000000 0.000000 0.000000
8 C 1 Y -0.051742 0.000000 -0.002309 0.000000
9 C 1 Z 0.000000 -0.288278 0.000000 0.249227
10 C 1 XX 0.000000 0.342458 0.000000 -0.261441
11 C 1 YY 0.000000 0.526229 0.000000 -1.276445
12 C 1 ZZ 0.000000 -0.868687 0.000000 1.537886
13 C 1 XY 0.000000 0.000000 0.000000 0.000000
14 C 1 XZ 0.000000 0.000000 0.000000 0.000000
15 C 1 YZ -0.395740 0.000000 0.239024 0.000000
16 C 2 S -0.091575 0.095936 -0.089798 0.127252
17 C 2 S -0.161119 0.257138 -0.244086 0.202738
18 C 2 S 0.532407 1.480076 -0.915301 -1.437258
19 C 2 X 0.000000 0.000000 0.000000 0.000000
20 C 2 Y 0.042754 0.201548 -0.297098 -0.355261
21 C 2 Z -0.367682 0.287624 0.267608 0.177984
22 C 2 X 0.000000 0.000000 0.000000 0.000000
23 C 2 Y -0.196259 -0.584409 -0.190072 0.077872
24 C 2 Z 0.108046 0.115982 -0.051650 -0.118450
25 C 2 XX -0.134482 -0.232031 0.291666 0.233759
26 C 2 YY 0.476050 0.302423 -0.502655 -0.871183
27 C 2 ZZ -0.341568 -0.070392 0.210990 0.637424
28 C 2 XY 0.000000 0.000000 0.000000 0.000000
29 C 2 XZ 0.000000 0.000000 0.000000 0.000000
30 C 2 YZ 0.185983 -0.339186 1.020072 1.246973
31 C 3 S 0.091575 0.095936 0.089798 0.127252
32 C 3 S 0.161119 0.257138 0.244086 0.202738
33 C 3 S -0.532407 1.480076 0.915301 -1.437258
34 C 3 X 0.000000 0.000000 0.000000 0.000000
35 C 3 Y 0.042754 -0.201548 -0.297098 0.355261
36 C 3 Z 0.367682 0.287624 -0.267608 0.177984
37 C 3 X 0.000000 0.000000 0.000000 0.000000
38 C 3 Y -0.196259 0.584409 -0.190072 -0.077872
39 C 3 Z -0.108046 0.115982 0.051650 -0.118450
40 C 3 XX 0.134482 -0.232031 -0.291666 0.233759
41 C 3 YY -0.476050 0.302423 0.502655 -0.871183
42 C 3 ZZ 0.341568 -0.070392 -0.210990 0.637424
43 C 3 XY 0.000000 0.000000 0.000000 0.000000
44 C 3 XZ 0.000000 0.000000 0.000000 0.000000
45 C 3 YZ 0.185983 0.339186 1.020072 -1.246973
46 C 4 S -0.090850 -0.073503 0.014353 -0.036880
47 C 4 S -0.260332 -0.242899 0.087338 -0.082810
48 C 4 S -1.265776 -1.521774 0.919663 0.630975
49 C 4 X 0.000000 0.000000 0.000000 0.000000
50 C 4 Y 0.460873 0.335068 0.403241 0.177577
51 C 4 Z -0.472304 -0.201631 0.284331 0.190534
52 C 4 X 0.000000 0.000000 0.000000 0.000000
53 C 4 Y 0.487939 0.722943 0.222753 0.193910
54 C 4 Z -0.322112 0.016322 -0.075798 -0.231681
55 C 4 XX 0.159150 0.304698 -0.298095 -0.012825
56 C 4 YY -0.727453 0.361522 0.294017 0.406579
57 C 4 ZZ 0.568303 -0.666220 0.004079 -0.393754
58 C 4 XY 0.000000 0.000000 0.000000 0.000000
59 C 4 XZ 0.000000 0.000000 0.000000 0.000000
60 C 4 YZ 0.377180 0.192630 1.133666 1.133171
61 C 5 S 0.090850 -0.073503 -0.014353 -0.036880
62 C 5 S 0.260332 -0.242899 -0.087338 -0.082810
63 C 5 S 1.265776 -1.521774 -0.919663 0.630975
64 C 5 X 0.000000 0.000000 0.000000 0.000000
65 C 5 Y 0.460873 -0.335068 0.403241 -0.177577
66 C 5 Z 0.472304 -0.201631 -0.284331 0.190534
67 C 5 X 0.000000 0.000000 0.000000 0.000000
68 C 5 Y 0.487939 -0.722943 0.222753 -0.193910
69 C 5 Z 0.322112 0.016322 0.075798 -0.231681
70 C 5 XX -0.159150 0.304698 0.298095 -0.012825
71 C 5 YY 0.727453 0.361522 -0.294017 0.406579
72 C 5 ZZ -0.568303 -0.666220 -0.004079 -0.393754
73 C 5 XY 0.000000 0.000000 0.000000 0.000000
74 C 5 XZ 0.000000 0.000000 0.000000 0.000000
75 C 5 YZ 0.377180 -0.192630 1.133666 -1.133171
76 N 6 S 0.000000 -0.367339 0.000000 0.172230
77 N 6 S 0.000000 -0.665998 0.000000 0.387855
78 N 6 S 0.000000 2.865591 0.000000 0.329255
79 N 6 X 0.000000 0.000000 0.000000 0.000000
80 N 6 Y 0.340463 0.000000 0.410531 0.000000
81 N 6 Z 0.000000 0.022810 0.000000 -0.080048
82 N 6 X 0.000000 0.000000 0.000000 0.000000
83 N 6 Y 1.484266 0.000000 0.148265 0.000000
84 N 6 Z 0.000000 -0.521859 0.000000 0.261322
85 N 6 XX 0.000000 -0.457511 0.000000 -0.087279
86 N 6 YY 0.000000 1.084515 0.000000 0.785697
87 N 6 ZZ 0.000000 -0.627003 0.000000 -0.698417
88 N 6 XY 0.000000 0.000000 0.000000 0.000000
89 N 6 XZ 0.000000 0.000000 0.000000 0.000000
90 N 6 YZ -1.293395 0.000000 -0.106382 0.000000
91 H 7 S 0.000000 0.892640 0.000000 -1.155253
92 H 7 S 0.000000 0.158248 0.000000 -0.053019
93 H 7 X 0.000000 0.000000 0.000000 0.000000
94 H 7 Y -0.144995 0.000000 0.197053 0.000000
95 H 7 Z 0.000000 0.618845 0.000000 -0.688253
96 H 8 S -0.193893 -0.427089 1.009854 1.106808
97 H 8 S -0.036559 0.024638 0.196432 0.079643
98 H 8 X 0.000000 0.000000 0.000000 0.000000
99 H 8 Y 0.053965 0.266337 -0.667880 -0.559669
100 H 8 Z -0.265072 -0.206270 0.203308 0.319312
101 H 9 S 0.193893 -0.427089 -1.009854 1.106808
102 H 9 S 0.036559 0.024638 -0.196432 0.079643
103 H 9 X 0.000000 0.000000 0.000000 0.000000
104 H 9 Y 0.053965 -0.266337 -0.667880 0.559669
105 H 9 Z 0.265072 -0.206270 -0.203308 0.319312
106 H 10 S 0.115375 -0.054156 -1.036525 -0.761057
107 H 10 S -0.002175 -0.025049 -0.223347 -0.077613
108 H 10 X 0.000000 0.000000 0.000000 0.000000
109 H 10 Y 0.130303 -0.202221 0.689751 0.367842
110 H 10 Z -0.284428 0.270361 0.246572 0.227037
111 H 11 S -0.115375 -0.054156 1.036525 -0.761057
112 H 11 S 0.002175 -0.025049 0.223347 -0.077613
113 H 11 X 0.000000 0.000000 0.000000 0.000000
114 H 11 Y 0.130303 0.202221 0.689751 -0.367842
115 H 11 Z 0.284428 0.270361 -0.246572 0.227037
...... END OF RHF CALCULATION ......
STEP CPU TIME = 2.08 TOTAL CPU TIME = 5.0 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 5.8 SECONDS, CPU UTILIZATION IS 86.48%
----------------------------------------------------------------
PROPERTY VALUES FOR THE RHF SELF-CONSISTENT FIELD WAVEFUNCTION
----------------------------------------------------------------
---------------------------------------
MULLIKEN AND LOWDIN POPULATION ANALYSES
---------------------------------------
----- POPULATIONS IN EACH AO -----
MULLIKEN LOWDIN
1 C 1 S 2.00423 1.86609
2 C 1 S 0.66963 0.48082
3 C 1 S 0.41506 0.26737
4 C 1 X 0.49353 0.43898
5 C 1 Y 0.76840 0.67314
6 C 1 Z 0.73278 0.64543
7 C 1 X 0.40581 0.43584
8 C 1 Y 0.19432 0.29462
9 C 1 Z 0.17053 0.35307
10 C 1 XX 0.02403 0.08444
11 C 1 YY 0.01295 0.19427
12 C 1 ZZ 0.01660 0.19242
13 C 1 XY 0.00637 0.03821
14 C 1 XZ 0.02408 0.01020
15 C 1 YZ 0.00000 0.05703
16 C 2 S 2.00442 1.86746
17 C 2 S 0.65747 0.47812
18 C 2 S 0.47223 0.27044
19 C 2 X 0.54925 0.49411
20 C 2 Y 0.72979 0.64139
21 C 2 Z 0.74831 0.66341
22 C 2 X 0.46891 0.47733
23 C 2 Y 0.21923 0.34014
24 C 2 Z 0.19855 0.31039
25 C 2 XX 0.02241 0.08576
26 C 2 YY 0.00922 0.18647
27 C 2 ZZ 0.00770 0.19032
28 C 2 XY 0.01061 0.01439
29 C 2 XZ 0.02699 0.02425
30 C 2 YZ 0.00000 0.07236
31 C 3 S 2.00442 1.86746
32 C 3 S 0.65747 0.47812
33 C 3 S 0.47223 0.27044
34 C 3 X 0.54925 0.49411
35 C 3 Y 0.72979 0.64139
36 C 3 Z 0.74831 0.66341
37 C 3 X 0.46891 0.47733
38 C 3 Y 0.21923 0.34014
39 C 3 Z 0.19855 0.31039
40 C 3 XX 0.02241 0.08576
41 C 3 YY 0.00922 0.18647
42 C 3 ZZ 0.00770 0.19032
43 C 3 XY 0.01061 0.01439
44 C 3 XZ 0.02699 0.02425
45 C 3 YZ 0.00000 0.07236
46 C 4 S 2.00400 1.87034
47 C 4 S 0.67449 0.48702
48 C 4 S 0.36274 0.26788
49 C 4 X 0.50157 0.45276
50 C 4 Y 0.71834 0.63522
51 C 4 Z 0.75110 0.66292
52 C 4 X 0.39612 0.42651
53 C 4 Y 0.16557 0.31173
54 C 4 Z 0.12580 0.30482
55 C 4 XX 0.02865 0.08398
56 C 4 YY 0.01385 0.19760
57 C 4 ZZ 0.01285 0.20016
58 C 4 XY 0.01520 0.02383
59 C 4 XZ 0.04327 0.03350
60 C 4 YZ 0.00000 0.09773
61 C 5 S 2.00400 1.87034
62 C 5 S 0.67449 0.48702
63 C 5 S 0.36274 0.26788
64 C 5 X 0.50157 0.45276
65 C 5 Y 0.71834 0.63522
66 C 5 Z 0.75110 0.66292
67 C 5 X 0.39612 0.42651
68 C 5 Y 0.16557 0.31173
69 C 5 Z 0.12580 0.30482
70 C 5 XX 0.02865 0.08398
71 C 5 YY 0.01385 0.19760
72 C 5 ZZ 0.01285 0.20016
73 C 5 XY 0.01520 0.02383
74 C 5 XZ 0.04327 0.03350
75 C 5 YZ 0.00000 0.09773
76 N 6 S 2.00389 1.89390
77 N 6 S 0.77318 0.56198
78 N 6 S 0.78272 0.38806
79 N 6 X 0.59747 0.54489
80 N 6 Y 0.73934 0.65982
81 N 6 Z 0.95549 0.90783
82 N 6 X 0.51490 0.53182
83 N 6 Y 0.29730 0.38199
84 N 6 Z 0.64294 0.61875
85 N 6 XX 0.00545 0.14359
86 N 6 YY 0.00709 0.19291
87 N 6 ZZ 0.00724 0.16248
88 N 6 XY 0.00677 0.01603
89 N 6 XZ 0.02021 0.00673
90 N 6 YZ 0.00000 0.03729
91 H 7 S 0.76110 0.60417
92 H 7 S 0.17209 0.24065
93 H 7 X 0.00517 0.01541
94 H 7 Y 0.00398 0.01517
95 H 7 Z 0.02272 0.04192
96 H 8 S 0.76005 0.59643
97 H 8 S 0.17973 0.24280
98 H 8 X 0.00597 0.01874
99 H 8 Y 0.01843 0.03494
100 H 8 Z 0.00783 0.02048
101 H 9 S 0.76005 0.59643
102 H 9 S 0.17973 0.24280
103 H 9 X 0.00597 0.01874
104 H 9 Y 0.01843 0.03494
105 H 9 Z 0.00783 0.02048
106 H 10 S 0.76547 0.60601
107 H 10 S 0.16422 0.24040
108 H 10 X 0.00490 0.01553
109 H 10 Y 0.01665 0.03230
110 H 10 Z 0.00941 0.02140
111 H 11 S 0.76547 0.60601
112 H 11 S 0.16422 0.24040
113 H 11 X 0.00490 0.01553
114 H 11 Y 0.01665 0.03230
115 H 11 Z 0.00941 0.02140
----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
(OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
1 2 3 4 5
1 4.6309541
2 0.5463853 4.8188504
3 0.5463853 -0.0449162 4.8188504
4 -0.0605778 0.5447348 -0.0305402 4.5171495
5 -0.0605778 -0.0305402 0.5447348 -0.1097098 4.5171495
6 -0.0348806 -0.0471196 -0.0471196 0.5449881 0.5449881
7 0.4294075 -0.0370384 -0.0370384 0.0052126 0.0052126
8 -0.0338128 0.4166134 0.0061176 -0.0292085 -0.0001816
9 -0.0338128 0.0061176 0.4166134 -0.0001816 -0.0292085
10 0.0044264 -0.0479828 -0.0000256 0.4283910 0.0033135
11 0.0044264 -0.0000256 -0.0479828 0.0033135 0.4283910
6 7 8 9 10
6 6.4316184
7 -0.0007371 0.6171340
8 0.0044881 -0.0083804 0.6222789
9 0.0044881 -0.0083804 -0.0001101 0.6222789
10 -0.0233615 -0.0001634 -0.0058506 0.0000564 0.6021814
11 -0.0233615 -0.0001634 0.0000564 -0.0058506 -0.0003349
11
11 0.6021814
TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
ATOM MULL.POP. CHARGE LOW.POP. CHARGE
1 C 5.938323 0.061677 6.031923 -0.031923
2 C 6.125079 -0.125079 6.116330 -0.116330
3 C 6.125079 -0.125079 6.116330 -0.116330
4 C 5.813572 0.186428 6.055984 -0.055984
5 C 5.813572 0.186428 6.055984 -0.055984
6 N 7.353991 -0.353991 7.048058 -0.048058
7 H 0.965065 0.034935 0.917321 0.082679
8 H 0.972010 0.027990 0.913394 0.086606
9 H 0.972010 0.027990 0.913394 0.086606
10 H 0.960650 0.039350 0.915641 0.084359
11 H 0.960650 0.039350 0.915641 0.084359
MULLIKEN SPHERICAL HARMONIC POPULATIONS
ATOM S P D F G H I TOTAL
1 C 3.09 2.77 0.08 0.00 0.00 0.00 0.00 5.94
2 C 3.13 2.91 0.08 0.00 0.00 0.00 0.00 6.13
3 C 3.13 2.91 0.08 0.00 0.00 0.00 0.00 6.13
4 C 3.04 2.66 0.11 0.00 0.00 0.00 0.00 5.81
5 C 3.04 2.66 0.11 0.00 0.00 0.00 0.00 5.81
6 N 3.56 3.75 0.05 0.00 0.00 0.00 0.00 7.35
7 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.97
8 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97
9 H 0.94 0.03 0.00 0.00 0.00 0.00 0.00 0.97
10 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.96
11 H 0.93 0.03 0.00 0.00 0.00 0.00 0.00 0.96
-------------------------------
BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050
-------------------------------
BOND BOND BOND
ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER
1 2 1.389 1.456 1 3 1.389 1.456 1 6 2.801 0.064
1 7 1.081 0.981 2 4 1.391 1.441 2 5 2.716 0.085
2 8 1.080 0.977 3 4 2.716 0.085 3 5 1.391 1.441
3 9 1.080 0.977 4 6 1.337 1.494 4 10 1.082 0.987
5 6 1.337 1.494 5 11 1.082 0.987
TOTAL BONDED FREE
ATOM VALENCE VALENCE VALENCE
1 C 3.948 3.948 -0.000
2 C 3.979 3.979 -0.000
3 C 3.979 3.979 0.000
4 C 3.991 3.991 0.000
5 C 3.991 3.991 -0.000
6 N 3.102 3.102 0.000
7 H 0.981 0.981 0.000
8 H 0.987 0.987 -0.000
9 H 0.987 0.987 0.000
10 H 0.987 0.987 -0.000
11 H 0.987 0.987 0.000
---------------------
ELECTROSTATIC MOMENTS
---------------------
POINT 1 X Y Z (BOHR) CHARGE
0.000000 0.000000 -0.000000 -0.00 (A.U.)
DX DY DZ /D/ (DEBYE)
0.000000 -0.000000 -2.208720 2.208720
...... END OF PROPERTY EVALUATION ......
STEP CPU TIME = 0.02 TOTAL CPU TIME = 5.0 ( 0.1 MIN)
TOTAL WALL CLOCK TIME= 5.8 SECONDS, CPU UTILIZATION IS 86.23%
---------------------------
COUPLED CLUSTER CALCULATION
---------------------------
CCTYP =CR-CC(Q)
TOTAL NUMBER OF MOS = 109
NUMBER OF OCCUPIED MOS = 21
NUMBER OF FROZEN CORE MOS = 6
NUMBER OF FROZEN VIRTUAL MOS = 0
MAXIMUM CC ITERATIONS = 30
MAXIMUM DIIS ITERATIONS = 5
CONVERGENCE CRITERION FOR CC = 7
AMPLITUDE ACCURACY THRESHOLD = 0.0E+00
--------------------------------------------
PARTIAL TWO ELECTRON INTEGRAL TRANSFORMATION
--------------------------------------------
NUMBER OF CORE MOLECULAR ORBITALS = 6
NUMBER OF OCCUPIED MOLECULAR ORBITALS = 109
TOTAL NUMBER OF MOLECULAR ORBITALS = 109
TOTAL NUMBER OF ATOMIC ORBITALS = 115
THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09
AO INTEGRALS WILL BE READ IN FROM DISK...
EVALUATING THE FROZEN CORE ENERGY...
----- FROZEN CORE ENERGY = -308.3550532768
PLAN A: REQUIREMENTS FOR FULLY IN-MEMORY TRANSFORMATION:
# OF WORDS AVAILABLE = 40000000
# OF WORDS NEEDED = 79132507
PLAN B: REQUIREMENTS FOR THE SEGMENTED TRANSFORMATION:
MINIMUM= 893407 WORDS FOR 1 MOLECULAR ORBITAL PER PASS
MAXIMUM= 79132507 WORDS FOR ALL MOLECULAR ORBITALS IN 1 PASS
( 767050 EXTRA WORDS INCLUDES 1 EXTRA ORBITAL/PASS)
THIS RUN USES= 26973107 WORDS,
DISTRIBUTING 3 PASSES EACH CONTAINING 35 ORBITALS OVER 1 PROCESSORS.
CHOOSING SEGMENTED PARTIAL TRANSFORMATION...
PASS # 1 TOOK 2.39 SECONDS.
PASS # 2 TOOK 3.13 SECONDS.
PASS # 3 TOOK 3.15 SECONDS.
TOTAL NUMBER OF TRANSFORMED 2E- INTEGRALS KEPT = 3732733
... END OF INTEGRAL TRANSFORMATION ...
STEP CPU TIME = 8.83 TOTAL CPU TIME = 13.8 ( 0.2 MIN)
TOTAL WALL CLOCK TIME= 14.7 SECONDS, CPU UTILIZATION IS 94.02%
-----------------------
COUPLED-CLUSTER PROGRAM
-----------------------
-------------------------------------------------------
P.PIECUCH, S.A.KUCHARSKI, M.WLOCH, K.KOWALSKI, M.MUSIAL
-------------------------------------------------------
*****************************************************************
THE FOLLOWING PAPERS SHOULD BE CITED WHEN USING COUPLED-CLUSTER
OPTIONS:
CCTYP = LCCD, CCD, CCSD, CCSD(T)
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
COMP. PHYS. COMMUN. 149, 71-96 (2002).
CCTYP = R-CC, CR-CC, CCSD(TQ), CR-CC(Q)
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
COMP. PHYS. COMMUN. 149, 71-96 (2002);
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 18-35 (2000);
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 113, 5644-5652 (2000).
CCTYP = EOM-CCSD, CR-EOM
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
COMP. PHYS. COMMUN. 149, 71-96 (2002);
K. KOWALSKI AND P. PIECUCH, J. CHEM. PHYS. 120, 1715-1738 (2004);
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
CCTYP = CR-CCL
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
COMP. PHYS. COMMUN. 149, 71-96 (2002);
P. PIECUCH AND M. WLOCH, J. CHEM. PHYS. 123,
224105-1 - 224105-10 (2005).
CCTYP = CR-EOML
P. PIECUCH, S.A. KUCHARSKI, K. KOWALSKI, AND M. MUSIAL,
COMP. PHYS. COMMUN. 149, 71-96 (2002);
P. PIECUCH, J. R. GOUR, AND M. WLOCH,
INT. J. QUANTUM CHEM. 109, 3268-3304 (2009);
K. KOWALSKI AND P. PIECUCH,
J. CHEM. PHYS. 120, 1715-1738 (2004).
IN ADDITION, THE USE OF CCPRP=.TRUE. IN $CCINP AND/OR THE USE
OF CCPRPE=.TRUE. IN $EOMINP SHOULD REFERENCE
M. WLOCH, J.R. GOUR, K. KOWALSKI, AND P. PIECUCH,
J. CHEM. PHYS. 122, 214107-1 - 214107-15 (2005).
*****************************************************************
THE FOLLOWING CALCULATIONS WILL BE PERFORMED:
CCSD
CCSD[T]
CCSD(T)
R-CCSD[T]
R-CCSD(T)
CR-CCSD[T]
CR-CCSD(T)
THE FOLLOWING ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL: CR-CC(Q)
THE AVAILABLE REPLICATED MEMORY IS 40000000 WORDS.
CONVERGENCE THRESHOLD: 1.0E-07
MAXIMUM NUMBER OF ITERATIONS: 30
MEMORY TO BE USED IN CC INTEGRAL SORTING IS 39555376 WORDS.
THE MINIMUM MEMORY TO ACCOMPLISH SORTING IS 10933552 WORDS.
3732733 NON-ZERO TRANSFORMED 2E- INTEGRALS WERE SORTED INTO FILE 72:
2174 [IJ|KL] TYPE, 43582 [AJ|KL] TYPE,
126158 [AB|IJ] TYPE, 231695 [IA|BJ] TYPE,
1349058 [AB|CI] TYPE, 1980066 [AB|CD] TYPE.
TRANSFORMED INTEGRAL FILE 9 WAS READ 4 TIMES.
....... DONE WITH CC INTEGRAL PREPARATION .......
STEP CPU TIME = 2.07 TOTAL CPU TIME = 15.9 ( 0.3 MIN)
TOTAL WALL CLOCK TIME= 16.8 SECONDS, CPU UTILIZATION IS 94.76%
MEMORY REQUIRED FOR THE CCSD ITERATIONS IS 18232706 WORDS.
ITER: 1 CCSD CORR. ENERGY: -0.8113293656 CONV.: 1.5050E-02
ITER: 2 CCSD CORR. ENERGY: -0.8305756129 CONV.: -9.3111E-03
ITER: 3 CCSD CORR. ENERGY: -0.8321242679 CONV.: -2.8614E-03
ITER: 4 CCSD CORR. ENERGY: -0.8341957750 CONV.: 1.8891E-02
ITER: 5 CCSD CORR. ENERGY: -0.8342783438 CONV.: 1.8640E-02
ITER: 6 CCSD CORR. ENERGY: -0.8355121132 CONV.: 1.5075E-02
ITER: 7 CCSD CORR. ENERGY: -0.8396166999 CONV.: 2.9824E-03
ITER: 8 CCSD CORR. ENERGY: -0.8406542894 CONV.: -5.8340E-04
ITER: 9 CCSD CORR. ENERGY: -0.8406849246 CONV.: 1.6490E-04
ITER: 10 CCSD CORR. ENERGY: -0.8407021589 CONV.: -4.6394E-05
ITER: 11 CCSD CORR. ENERGY: -0.8406992197 CONV.: 1.7884E-05
ITER: 12 CCSD CORR. ENERGY: -0.8407014316 CONV.: -4.1910E-06
ITER: 13 CCSD CORR. ENERGY: -0.8407011548 CONV.: -1.5573E-06
ITER: 14 CCSD CORR. ENERGY: -0.8407012538 CONV.: -6.3795E-07
ITER: 15 CCSD CORR. ENERGY: -0.8407013318 CONV.: -3.1790E-07
ITER: 16 CCSD CORR. ENERGY: -0.8407013481 CONV.: -1.1950E-07
ITER: 17 CCSD CORR. ENERGY: -0.8407013560 CONV.: -3.2008E-08
ITER: 18 CCSD CORR. ENERGY: -0.8407013561 CONV.: -3.2008E-08
THE CCSD ITERATIONS HAVE CONVERGED
MBPT(2) CORRELATION ENERGY: -0.8074718221
CCSD CORRELATION ENERGY: -0.8407013561
T1 DIAGNOSTIC = 0.01152755
NORM OF THE T1 VECTOR= 0.06313901
NORM OF THE T2 VECTOR= 0.51688161
THE FIVE LARGEST T1 AMPLITUDES ARE:
T1 AMPLITUDE IS 0.023904 FOR I= 21 -> A= 39
T1 AMPLITUDE IS -0.019202 FOR I= 20 -> A= 43
T1 AMPLITUDE IS -0.018876 FOR I= 20 -> A= 22
T1 AMPLITUDE IS 0.017632 FOR I= 21 -> A= 23
T1 AMPLITUDE IS -0.015244 FOR I= 17 -> A= 37
THE FIVE LARGEST SPIN-UNIQUE T2 AMPLITUDES ARE:
T2 AMPLITUDE IS -0.089796 FOR I,J= 21 21 -> A,B= 23 23
T2 AMPLITUDE IS -0.088799 FOR I,J= 20 20 -> A,B= 22 22
T2 AMPLITUDE IS 0.050352 FOR I,J= 20 21 -> A,B= 23 22
T2 AMPLITUDE IS -0.039766 FOR I,J= 17 20 -> A,B= 22 29
T2 AMPLITUDE IS -0.038000 FOR I,J= 21 21 -> A,B= 22 22
PRINTED T2(I-ALPHA,J-BETA -> A-ALPHA,B-BETA) VALUES
EQUAL T2(J-ALPHA,I-BETA -> B-ALPHA,A-BETA) AMPLITUDES.
....... DONE WITH CC AMPLITUDE ITERATIONS .......
STEP CPU TIME = 82.16 TOTAL CPU TIME = 98.1 ( 1.6 MIN)
TOTAL WALL CLOCK TIME= 99.2 SECONDS, CPU UTILIZATION IS 98.90%
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2 ) IS 15369464 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTQUA ) IS 12647272 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIPL) IS 22869352 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 12944272 WORDS.
THERE IS ENOUGH MEMORY TO RUN THE MORE EFFICIENT INTRIPL INSTEAD OF INTRIP.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 13241272 WORDS.
MEMORY USAGE BY WDEX: 12647272 NEEDED, 39999897 AVAILABLE
MEMORY USAGE BY INTQUAT2: 16132072 NEEDED, 39999897 AVAILABLE
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 15368144 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIP ) IS 12942952 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (INTRIH ) IS 13239952 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3WT2N ) IS 15368144 WORDS.
MEMORY REQUIRED FOR NONITERATIVE TRIPLES (T3SQTOT) IS 4167592 WORDS.
MEMORY USAGE BY RANK1: 5908672 NEEDED, 39999897 AVAILABLE
MEMORY USAGE BY T2HPT2: 15681600 NEEDED, 39999897 AVAILABLE
MEMORY USAGE BY T2PPT2: 13939200 NEEDED, 39999897 AVAILABLE
MEMORY USAGE BY T2HHT3: 8822625 NEEDED, 39999897 AVAILABLE
MEMORY USAGE BY T2WWT3: 17132072 NEEDED, 39999897 AVAILABLE
MEMORY REQUIRED FOR COMPLETELY RENOR. QUADS.26136000 WORDS
SUMMARY OF RESULTS
REFERENCE ENERGY: -246.7151847072
MBPT(2) ENERGY: -247.5226565293 CORR.E= -0.8074718221
CCSD ENERGY: -247.5558860633 CORR.E= -0.8407013561
CCSD[T] ENERGY: -247.5938457563 CORR.E= -0.8786610490
CCSD(T) ENERGY: -247.5929169946 CORR.E= -0.8777322873
R-CCSD[T] ENERGY: -247.5842095725 CORR.E= -0.8690248653
R-CCSD(T) ENERGY: -247.5834864199 CORR.E= -0.8683017127
CR-CCSD[T] ENERGY: -247.5813079083 CORR.E= -0.8661232011
CR-CCSD(T) ENERGY: -247.5806342383 CORR.E= -0.8654495310
R-CCSD[T] DENOMINATOR 1.3402185661
R-CCSD(T) DENOMINATOR 1.3416830741
CCSD(TQ),B ENERGY: -247.5932141222 CORR.E= -0.8780294149
R1-CCSD(TQ),A ENERGY: -247.5827278301 CORR.E= -0.8675431229
R1-CCSD(TQ),B ENERGY: -247.5827345106 CORR.E= -0.8675498034
R2-CCSD(TQ),A ENERGY: -247.5832042324 CORR.E= -0.8680195252
R2-CCSD(TQ),B ENERGY: -247.5830339582 CORR.E= -0.8678492510
CR-CCSD(TQ),A ENERGY: -247.5832172062 CORR.E= -0.8680324990
CR-CCSD(TQ),B ENERGY: -247.5830798484 CORR.E= -0.8678951412
CCSD(TQ),A DENOMINATOR 1.3869620583
CCSD(TQ),B DENOMINATOR 1.3903246772
THE FOLLOWING METHOD AND ENERGY WILL BE CONSIDERED THE HIGHEST LEVEL RESULT:
COUPLED-CLUSTER ENERGY E( CR-CC(Q)) = -247.5830798484
..... DONE WITH CC NON-ITERATIVE TRIPLES CORRECTIONS .....
STEP CPU TIME = 1894.11 TOTAL CPU TIME = 1992.2 ( 33.2 MIN)
TOTAL WALL CLOCK TIME= 1996.3 SECONDS, CPU UTILIZATION IS 99.80%
39555479 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Mon Jul 26 16:38:22 2021
DDI: 263640 bytes (0.3 MB / 0 MWords) used by master data server.
----------------------------------------
CPU timing information for all processes
========================================
0: 1907.731 + 84.456 = 1992.187
----------------------------------------
ddikick.x: exited gracefully.
----- accounting info -----
Files used on the master node compute-1-7.local were:
-rw-rw-r-- 1 scemama scemama 205109 Jul 26 16:05 /state/partition1/1174826/pyridine.dat
-rw-rw-r-- 1 scemama scemama 1103 Jul 26 16:05 /state/partition1/1174826/pyridine.F05
-rw-rw-r-- 1 scemama scemama 129611520 Jul 26 16:05 /state/partition1/1174826/pyridine.F08
-rw-rw-r-- 1 scemama scemama 44866840 Jul 26 16:05 /state/partition1/1174826/pyridine.F09
-rw-rw-r-- 1 scemama scemama 2388560 Jul 26 16:38 /state/partition1/1174826/pyridine.F10
-rw-rw-r-- 1 scemama scemama 813600 Jul 26 16:25 /state/partition1/1174826/pyridine.F41
-rw-rw-r-- 1 scemama scemama 61952 Jul 26 16:25 /state/partition1/1174826/pyridine.F42
-rw-rw-r-- 1 scemama scemama 6272640000 Jul 26 16:37 /state/partition1/1174826/pyridine.F43
-rw-rw-r-- 1 scemama scemama 253467200 Jul 26 16:25 /state/partition1/1174826/pyridine.F61
-rw-rw-r-- 1 scemama scemama 7772160 Jul 26 16:06 /state/partition1/1174826/pyridine.F70
-rw-rw-r-- 1 scemama scemama 139497600 Jul 26 16:06 /state/partition1/1174826/pyridine.F71
-rw-rw-r-- 1 scemama scemama 1384751104 Jul 26 16:05 /state/partition1/1174826/pyridine.F72
-rw-rw-r-- 1 scemama scemama 42240 Jul 26 16:07 /state/partition1/1174826/pyridine.F73
-rw-rw-r-- 1 scemama scemama 97574400 Jul 26 16:07 /state/partition1/1174826/pyridine.F74
-rw-rw-r-- 1 scemama scemama 7250862080 Jul 26 16:08 /state/partition1/1174826/pyridine.F75
-rw-rw-r-- 1 scemama scemama 9504000 Jul 26 16:08 /state/partition1/1174826/pyridine.F76
-rw-rw-r-- 1 scemama scemama 327106560 Jul 26 16:08 /state/partition1/1174826/pyridine.F77
-rw-rw-r-- 1 scemama scemama 111513600 Jul 26 16:25 /state/partition1/1174826/pyridine.F79
-rw-rw-r-- 1 scemama scemama 1215000 Jul 26 16:06 /state/partition1/1174826/pyridine.F85
-rw-rw-r-- 1 scemama scemama 479756288 Jul 26 16:25 /state/partition1/1174826/pyridine.F86
Reference in New Issue Copy Permalink